Information card for entry 4505686

Structure parameters

• Formula: C28 H12 F4 I2 N2
• Calculated formula: C28 H12 F4 I2 N2
• SMILES: c1(I)c(c(c(c(c1F)F)I)F)F.c1c(c2ccccc2cn1)C#CC#Cc1cncc2c1cccc2
• Title of publication: Crystal Engineering through Halogen Bonding. 2. Complexes of Diacetylene-Linked Heterocycles with Organic Iodides
• Authors of publication: Crihfield, April; Hartwell, Joshua; Phelps, Dustin; Walsh, Rosa Bailey; Harris, Jeffery L.; Payne, John F.; Pennington, William T.; Hanks, Timothy W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 313
• a: 4.023 ± 0.002 Å
• b: 7.54 ± 0.004 Å
• c: 20.239 ± 0.011 Å
• α: 80.96 ± 0.03°
• β: 85.29 ± 0.03°
• γ: 84 ± 0.03°
• Cell volume: 601.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1633
• Residual factor for significantly intense reflections: 0.1471
• Weighted residual factors for significantly intense reflections: 0.2818
• Weighted residual factors for all reflections included in the refinement: 0.2916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No